Welcome to ABPolymer’s tutorial!

ABPolymer is a program for simulating the growing and reaction processes of covalent polymerization and predicting the structure of amorphous materials like porous aromatic framework (PAF).

Attention

The best way to support the development of ABGrow is that in any published works using ABGrow, please include the following references:

• Zhang, J.; ABPolymer: . XX 2025, XX, XX-XX.

Contents:

• 1. Introduction
  • 1.1. What is ABPolymer?
  • 1.2. ABPolymer Information
  • 1.3. ABPolymer Citation
  • 1.4. Installation of ABPolymer
• 2. Theory
  • 2.1. Growing Algorithm
  • 2.2. Properties
• 3. Input File
  • 3.1. Simulation Parameters: *.inp
  • 3.2. Monomer Information: *.xyz
• 4. All Option Keywords
  • 4.1. charmm
  • 4.2. opt
  • 4.3. md
  • 4.4. grow
  • 4.5. unit
• 5. Monomer File Preparation
  • 5.1. Coordinate
  • 5.2. Connectivity
  • 5.3. Reactive Sites
  • 5.4. Force Field Information